Home Nitriles Benzonitrile, 4-(methylsulfinyl)-

Benzonitrile, 4-(methylsulfinyl)-

CAS No.:
97474-48-1
Catalog Number:
AG006CEL
Molecular Formula:
C8H7NOS
Molecular Weight:
165.2123
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Purity
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100mg
95%
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United States
$199
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Product Description
Catalog Number:
AG006CEL
Chemical Name:
Benzonitrile, 4-(methylsulfinyl)-
CAS Number:
97474-48-1
Molecular Formula:
C8H7NOS
Molecular Weight:
165.2123
MDL Number:
MFCD28669263
IUPAC Name:
4-methylsulfinylbenzonitrile
InChI:
InChI=1S/C8H7NOS/c1-11(10)8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChI Key:
ZKFYBOCMRDEHJS-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)S(=O)C
Properties
Complexity:
197  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.025g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
165.21g/mol
Monoisotopic Mass:
165.025g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
60.1A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  
Literature
Title Journal
Pyramidal inversion mechanism of simple chiral and achiral sulfoxides: a theoretical study. Chirality 20070701
Properties